CID 5275289

2-furancarboxamide, 5-nitro-n-[[4-(4-thiomorpholinyl)phenyl]methyl]-

Structural Information

Molecular Formula
C16H17N3O4S
SMILES
C1CSCCN1C2=CC=C(C=C2)CNC(=O)C3=CC=C(O3)[N+](=O)[O-]
InChI
InChI=1S/C16H17N3O4S/c20-16(14-5-6-15(23-14)19(21)22)17-11-12-1-3-13(4-2-12)18-7-9-24-10-8-18/h1-6H,7-11H2,(H,17,20)
InChIKey
UNYCPMWPQCQVDC-UHFFFAOYSA-N
Compound name
5-nitro-N-[(4-thiomorpholin-4-ylphenyl)methyl]furan-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

347.09396 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.10124 177.4
[M+Na]+ 370.08318 180.2
[M-H]- 346.08668 185.8
[M+NH4]+ 365.12778 188.0
[M+K]+ 386.05712 173.3
[M+H-H2O]+ 330.09122 173.1
[M+HCOO]- 392.09216 193.4
[M+CH3COO]- 406.10781 203.3
[M+Na-2H]- 368.06863 179.9
[M]+ 347.09341 174.1
[M]- 347.09451 174.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.